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CHEMDIV-ZINC04115415

 MMsINC code: MMs00927491
Type: Neutral
Formula: C21H26N4O
SMILES:   O=C1C2=C(Nc3[nH]nc(c3C2c2ccc(N(C)C)cc2)C)CC(C1)(C)C
InChI:   InChI=1/C21H26N4O/c1-12-17-18(13-6-8-14(9-7-13)25(4)5)19-15(22-20(17)24-23-12)10-21(2,3)11-16(19)26/h6-9,18H,10-11H2,1-5H3,(H2,22,23,24)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -4.05297  SlogP: 3.98472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189186  Sterimol/B1: 2.57047  Sterimol/B2: 3.57398  Sterimol/B3: 4.66818
  Sterimol/B4: 9.13767  Sterimol/L: 14.6906 
 
 Surface and Volume Properties
  Accessible surface: 586.469  Positive charged surface: 431.097  Negative charged surface: 155.372  Volume: 351.25
  Hydrophobic surface: 451.328  Hydrophilic surface: 135.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.